Phase transition and band-structure tuning in InN through uniaxial and biaxial strains

Abstract

The phase transitions and band structure of InN under uniaxial and biaxial strains are systematically investigated using first-principles calculations. The main findings are summarized as follows: (I) although graphite-like phases are observed for both types of strain, the phase transitions are drastically different: second order for uniaxial strain and first order for biaxial strain. Furthermore, the second-order transition is driven by elastic and dynamical instabilities, whereas the first-order transition is driven only by elastic instability. (II) The wurtzite bandgap is always direct and that of the graphite-like phase is always indirect. Furthermore, the wurtzite bandgap is drastically enhanced by compressive uniaxial strain but reduced by tensile uniaxial strain. However, both biaxial strains greatly reduce the bandgap and eventually the semi-metallic phases are achieved.